REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1hbh_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS ADAIGNDALS RMIVVYPQTK TYFSHWPDVT DATA SEQUENCE PGSPHIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPANFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.613 174.600 0.022 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.205 63.200 0.007 0.000 0.593 2 L N 3.166 124.408 121.223 0.032 0.000 2.367 2 L HA 0.520 4.823 4.340 -0.063 0.000 0.275 2 L C 1.226 178.108 176.870 0.020 0.000 1.129 2 L CA -0.346 54.517 54.840 0.038 0.000 0.839 2 L CB 1.027 43.123 42.059 0.063 0.000 1.133 2 L HN 0.963 nan 8.230 nan 0.000 0.453 3 S N 0.797 116.505 115.700 0.014 0.000 2.671 3 S HA 0.185 4.617 4.470 -0.063 0.000 0.272 3 S C 0.627 175.227 174.600 0.000 0.000 1.174 3 S CA -0.739 57.464 58.200 0.005 0.000 1.004 3 S CB 1.145 64.347 63.200 0.002 0.000 1.077 3 S HN 0.613 nan 8.310 nan 0.000 0.553 4 D N 0.300 120.698 120.400 -0.003 0.000 2.149 4 D HA -0.077 4.525 4.640 -0.063 0.000 0.201 4 D C 1.769 178.062 176.300 -0.012 0.000 0.972 4 D CA 1.074 55.069 54.000 -0.008 0.000 0.835 4 D CB -0.213 40.582 40.800 -0.007 0.000 0.966 4 D HN 0.641 nan 8.370 nan 0.000 0.476 5 K N 0.917 121.311 120.400 -0.009 0.000 2.063 5 K HA -0.165 4.117 4.320 -0.063 0.000 0.208 5 K C 1.469 178.060 176.600 -0.015 0.000 1.048 5 K CA 1.407 57.687 56.287 -0.012 0.000 0.928 5 K CB 0.164 32.658 32.500 -0.009 0.000 0.713 5 K HN -0.066 nan 8.250 nan 0.000 0.442 6 D N 0.810 121.205 120.400 -0.009 0.000 2.104 6 D HA -0.168 4.434 4.640 -0.063 0.000 0.194 6 D C 1.806 178.083 176.300 -0.038 0.000 0.994 6 D CA 1.347 55.342 54.000 -0.009 0.000 0.830 6 D CB -0.026 40.783 40.800 0.016 0.000 0.959 6 D HN 0.326 nan 8.370 nan 0.000 0.452 7 K N 0.784 121.162 120.400 -0.038 0.000 2.026 7 K HA -0.049 4.234 4.320 -0.063 0.000 0.208 7 K C 2.256 178.813 176.600 -0.072 0.000 1.048 7 K CA 1.123 57.371 56.287 -0.065 0.000 0.929 7 K CB -0.123 32.353 32.500 -0.040 0.000 0.713 7 K HN 0.018 nan 8.250 nan 0.000 0.439 8 A N 1.840 124.633 122.820 -0.045 0.000 1.877 8 A HA -0.160 4.122 4.320 -0.063 0.000 0.216 8 A C 2.433 179.993 177.584 -0.041 0.000 1.186 8 A CA 1.972 53.987 52.037 -0.037 0.000 0.620 8 A CB -0.878 18.108 19.000 -0.024 0.000 0.822 8 A HN 0.340 nan 8.150 nan 0.000 0.443 9 A N -0.448 122.348 122.820 -0.039 0.000 1.849 9 A HA -0.130 4.152 4.320 -0.063 0.000 0.217 9 A C 2.237 179.790 177.584 -0.052 0.000 1.202 9 A CA 2.301 54.317 52.037 -0.034 0.000 0.629 9 A CB -1.316 17.669 19.000 -0.025 0.000 0.834 9 A HN 0.553 nan 8.150 nan 0.000 0.447 10 V N -0.183 119.666 119.914 -0.108 0.000 2.392 10 V HA -0.292 3.790 4.120 -0.063 0.000 0.249 10 V C 2.670 178.685 176.094 -0.131 0.000 1.059 10 V CA 2.384 64.567 62.300 -0.195 0.000 1.051 10 V CB -0.873 30.659 31.823 -0.487 0.000 0.658 10 V HN 0.510 nan 8.190 nan 0.000 0.455 11 R N -0.369 120.064 120.500 -0.112 0.000 2.075 11 R HA -0.108 4.194 4.340 -0.063 0.000 0.232 11 R C 2.453 178.764 176.300 0.017 0.000 1.126 11 R CA 1.470 57.544 56.100 -0.044 0.000 0.963 11 R CB -0.514 29.754 30.300 -0.053 0.000 0.858 11 R HN 0.547 nan 8.270 nan 0.000 0.435 12 A N 1.061 123.877 122.820 -0.007 0.000 1.877 12 A HA -0.177 4.105 4.320 -0.063 0.000 0.216 12 A C 2.050 179.627 177.584 -0.013 0.000 1.186 12 A CA 1.111 53.143 52.037 -0.008 0.000 0.620 12 A CB -0.598 18.393 19.000 -0.015 0.000 0.822 12 A HN 0.268 nan 8.150 nan 0.000 0.443 13 L N -0.964 120.257 121.223 -0.004 0.000 1.970 13 L HA -0.187 4.116 4.340 -0.063 0.000 0.212 13 L C 2.378 179.217 176.870 -0.051 0.000 1.071 13 L CA 2.285 57.112 54.840 -0.021 0.000 0.751 13 L CB -0.656 41.421 42.059 0.029 0.000 0.889 13 L HN 0.682 nan 8.230 nan 0.000 0.432 14 W N -0.312 120.894 121.300 -0.156 0.000 2.325 14 W HA -0.291 4.339 4.660 -0.051 0.000 0.299 14 W C 2.685 179.129 176.519 -0.126 0.000 1.215 14 W CA 1.799 59.055 57.345 -0.149 0.000 1.244 14 W CB -0.377 28.997 29.460 -0.143 0.000 1.140 14 W HN 0.409 nan 8.180 nan 0.000 0.523 15 S N 0.479 116.165 115.700 -0.024 0.000 2.374 15 S HA -0.237 4.195 4.470 -0.063 0.000 0.227 15 S C 1.740 176.229 174.600 -0.185 0.000 1.037 15 S CA 2.058 60.210 58.200 -0.079 0.000 1.024 15 S CB -0.158 63.027 63.200 -0.025 0.000 0.861 15 S HN 0.300 nan 8.310 nan 0.000 0.456 16 K N 0.346 120.618 120.400 -0.214 0.000 2.137 16 K HA 0.191 4.474 4.320 -0.063 0.000 0.202 16 K C 1.994 178.342 176.600 -0.420 0.000 1.052 16 K CA 1.343 57.481 56.287 -0.248 0.000 0.961 16 K CB -0.103 32.279 32.500 -0.197 0.000 0.741 16 K HN 0.672 nan 8.250 nan 0.000 0.452 17 I N -3.854 116.319 120.570 -0.661 0.000 4.035 17 I HA 0.269 4.401 4.170 -0.063 0.000 0.321 17 I C 1.866 177.497 176.117 -0.810 0.000 1.289 17 I CA 0.212 60.971 61.300 -0.903 0.000 1.236 17 I CB 0.001 37.254 38.000 -1.244 0.000 1.076 17 I HN -0.039 nan 8.210 nan 0.000 0.418 18 G N 2.320 110.428 108.800 -1.152 0.000 2.507 18 G HA2 -0.286 3.636 3.960 -0.063 0.000 0.221 18 G HA3 -0.286 3.636 3.960 -0.063 0.000 0.221 18 G C 1.605 176.148 174.900 -0.596 0.000 1.119 18 G CA 1.095 45.337 45.100 -1.430 0.000 0.751 18 G HN 0.461 nan 8.290 nan 0.000 0.574 19 K N 0.354 120.532 120.400 -0.369 0.000 2.283 19 K HA 0.017 4.300 4.320 -0.063 0.000 0.202 19 K C 1.854 178.390 176.600 -0.108 0.000 1.048 19 K CA 1.079 57.264 56.287 -0.171 0.000 0.948 19 K CB 0.106 32.544 32.500 -0.103 0.000 0.742 19 K HN 0.252 nan 8.250 nan 0.000 0.458 20 S N 0.435 116.073 115.700 -0.103 0.000 2.582 20 S HA 0.208 4.641 4.470 -0.063 0.000 0.234 20 S C 1.374 175.966 174.600 -0.014 0.000 0.961 20 S CA 0.022 58.219 58.200 -0.005 0.000 0.953 20 S CB 0.687 63.972 63.200 0.140 0.000 0.800 20 S HN 0.302 nan 8.310 nan 0.000 0.471 21 A N 2.679 125.458 122.820 -0.068 0.000 1.927 21 A HA -0.228 4.054 4.320 -0.063 0.000 0.220 21 A C 1.795 179.411 177.584 0.054 0.000 1.185 21 A CA 1.975 54.019 52.037 0.012 0.000 0.639 21 A CB -0.545 18.507 19.000 0.087 0.000 0.820 21 A HN 0.382 nan 8.150 nan 0.000 0.451 22 D N -0.144 120.276 120.400 0.033 0.000 2.144 22 D HA -0.004 4.599 4.640 -0.063 0.000 0.200 22 D C 2.202 178.515 176.300 0.022 0.000 0.978 22 D CA 1.460 55.478 54.000 0.030 0.000 0.833 22 D CB -0.477 40.334 40.800 0.019 0.000 0.961 22 D HN 0.464 nan 8.370 nan 0.000 0.470 23 A N 0.888 123.718 122.820 0.016 0.000 1.855 23 A HA -0.099 4.183 4.320 -0.063 0.000 0.215 23 A C 2.371 179.967 177.584 0.020 0.000 1.191 23 A CA 0.765 52.807 52.037 0.009 0.000 0.613 23 A CB -0.744 18.256 19.000 -0.002 0.000 0.829 23 A HN 0.158 nan 8.150 nan 0.000 0.442 24 I N -0.040 120.555 120.570 0.042 0.000 2.151 24 I HA -0.286 3.847 4.170 -0.063 0.000 0.243 24 I C 2.705 178.849 176.117 0.045 0.000 1.080 24 I CA 1.313 62.645 61.300 0.053 0.000 1.339 24 I CB -0.827 37.223 38.000 0.084 0.000 1.039 24 I HN 0.419 nan 8.210 nan 0.000 0.409 25 G N 0.804 109.634 108.800 0.051 0.000 2.446 25 G HA2 -0.336 3.586 3.960 -0.063 0.000 0.217 25 G HA3 -0.336 3.586 3.960 -0.063 0.000 0.217 25 G C 1.462 176.381 174.900 0.032 0.000 1.168 25 G CA 1.127 46.253 45.100 0.043 0.000 0.771 25 G HN 0.466 nan 8.290 nan 0.000 0.551 26 N N 0.517 119.231 118.700 0.024 0.000 2.084 26 N HA -0.151 4.552 4.740 -0.063 0.000 0.190 26 N C 1.859 177.380 175.510 0.017 0.000 1.030 26 N CA 1.602 54.662 53.050 0.017 0.000 0.849 26 N CB -0.254 38.235 38.487 0.004 0.000 1.012 26 N HN 0.156 nan 8.380 nan 0.000 0.423 27 D N 0.642 121.050 120.400 0.012 0.000 2.103 27 D HA -0.128 4.475 4.640 -0.063 0.000 0.190 27 D C 1.925 178.237 176.300 0.020 0.000 0.997 27 D CA 1.785 55.789 54.000 0.007 0.000 0.833 27 D CB -0.509 40.288 40.800 -0.006 0.000 0.961 27 D HN 0.402 nan 8.370 nan 0.000 0.447 28 A N 0.483 123.318 122.820 0.025 0.000 1.873 28 A HA -0.195 4.087 4.320 -0.063 0.000 0.218 28 A C 2.635 180.258 177.584 0.065 0.000 1.193 28 A CA 1.671 53.730 52.037 0.038 0.000 0.629 28 A CB -1.112 17.909 19.000 0.036 0.000 0.826 28 A HN 0.399 nan 8.150 nan 0.000 0.447 29 L N -0.420 120.841 121.223 0.064 0.000 2.083 29 L HA -0.175 4.128 4.340 -0.063 0.000 0.209 29 L C 2.879 179.791 176.870 0.069 0.000 1.083 29 L CA 1.515 56.404 54.840 0.081 0.000 0.752 29 L CB -0.389 41.719 42.059 0.081 0.000 0.899 29 L HN 0.396 nan 8.230 nan 0.000 0.433 30 S N -0.336 115.394 115.700 0.050 0.000 2.368 30 S HA -0.178 4.254 4.470 -0.063 0.000 0.225 30 S C 1.976 176.613 174.600 0.062 0.000 1.030 30 S CA 1.207 59.431 58.200 0.041 0.000 0.999 30 S CB -0.184 63.030 63.200 0.023 0.000 0.844 30 S HN 0.391 nan 8.310 nan 0.000 0.459 31 R N 0.873 121.416 120.500 0.072 0.000 2.081 31 R HA 0.034 4.336 4.340 -0.063 0.000 0.235 31 R C 2.496 178.904 176.300 0.180 0.000 1.131 31 R CA 1.408 57.566 56.100 0.096 0.000 0.960 31 R CB -0.383 29.968 30.300 0.086 0.000 0.856 31 R HN 0.406 nan 8.270 nan 0.000 0.436 32 M N 0.345 120.076 119.600 0.218 0.000 2.108 32 M HA -0.183 4.259 4.480 -0.063 0.000 0.261 32 M C 1.631 178.110 176.300 0.299 0.000 1.066 32 M CA 1.751 57.244 55.300 0.322 0.000 1.107 32 M CB 0.044 32.775 32.600 0.219 0.000 1.356 32 M HN 0.102 nan 8.290 nan 0.000 0.406 33 I N -0.463 120.217 120.570 0.184 0.000 2.617 33 I HA -0.148 3.985 4.170 -0.063 0.000 0.256 33 I C 1.913 178.103 176.117 0.121 0.000 1.167 33 I CA 0.653 62.045 61.300 0.153 0.000 1.469 33 I CB -0.045 38.006 38.000 0.086 0.000 1.098 33 I HN 0.116 nan 8.210 nan 0.000 0.436 34 V N -0.825 119.145 119.914 0.092 0.000 2.300 34 V HA -0.120 3.963 4.120 -0.063 0.000 0.241 34 V C 2.211 178.303 176.094 -0.003 0.000 1.034 34 V CA 1.223 63.549 62.300 0.042 0.000 1.021 34 V CB -0.266 31.572 31.823 0.025 0.000 0.662 34 V HN 0.139 nan 8.190 nan 0.000 0.458 35 V N -1.189 118.700 119.914 -0.041 0.000 2.809 35 V HA -0.104 3.979 4.120 -0.063 0.000 0.256 35 V C 0.633 176.446 176.094 -0.467 0.000 1.080 35 V CA 1.308 63.428 62.300 -0.300 0.000 1.102 35 V CB -0.740 30.827 31.823 -0.427 0.000 0.705 35 V HN 0.658 nan 8.190 nan 0.000 0.475 36 Y N -0.378 119.973 120.300 0.085 0.000 2.490 36 Y HA 0.359 4.877 4.550 -0.053 0.000 0.346 36 Y C -1.681 174.279 175.900 0.099 0.000 1.023 36 Y CA -2.299 55.855 58.100 0.090 0.000 1.142 36 Y CB 0.591 39.114 38.460 0.106 0.000 1.126 36 Y HN 0.086 nan 8.280 nan 0.000 0.647 37 P HA -0.266 nan 4.420 nan 0.000 0.220 37 P C 1.258 178.645 177.300 0.145 0.000 1.144 37 P CA 1.509 64.690 63.100 0.134 0.000 0.800 37 P CB 0.432 32.178 31.700 0.077 0.000 0.772 38 Q N 0.661 120.553 119.800 0.153 0.000 2.224 38 Q HA -0.103 4.199 4.340 -0.063 0.000 0.203 38 Q C 1.567 177.665 176.000 0.163 0.000 0.970 38 Q CA 2.180 58.056 55.803 0.122 0.000 0.865 38 Q CB -2.037 26.763 28.738 0.102 0.000 0.922 38 Q HN 0.314 nan 8.270 nan 0.000 0.445 39 T N -1.879 112.822 114.554 0.246 0.000 3.155 39 T HA 0.024 4.337 4.350 -0.063 0.000 0.264 39 T C 1.369 176.318 174.700 0.415 0.000 1.160 39 T CA 0.838 63.150 62.100 0.352 0.000 1.075 39 T CB -0.037 69.048 68.868 0.361 0.000 0.921 39 T HN 0.273 nan 8.240 nan 0.000 0.533 40 K N 1.266 121.838 120.400 0.288 0.000 2.365 40 K HA -0.003 4.280 4.320 -0.063 0.000 0.199 40 K C 2.549 179.241 176.600 0.152 0.000 1.045 40 K CA 1.191 57.663 56.287 0.307 0.000 0.962 40 K CB -0.341 32.277 32.500 0.197 0.000 0.759 40 K HN 0.671 nan 8.250 nan 0.000 0.469 41 T N -1.481 113.069 114.554 -0.007 0.000 2.778 41 T HA -0.233 4.080 4.350 -0.063 0.000 0.269 41 T C 1.544 175.987 174.700 -0.429 0.000 1.050 41 T CA 1.252 63.196 62.100 -0.261 0.000 1.137 41 T CB -0.490 68.139 68.868 -0.398 0.000 0.860 41 T HN 0.191 nan 8.240 nan 0.000 0.468 42 Y N 0.234 120.387 120.300 -0.244 0.000 2.561 42 Y HA 0.337 4.854 4.550 -0.056 0.000 0.291 42 Y C 0.923 176.340 175.900 -0.804 0.000 1.141 42 Y CA -0.347 57.404 58.100 -0.582 0.000 1.303 42 Y CB -0.218 37.744 38.460 -0.831 0.000 1.015 42 Y HN 0.254 nan 8.280 nan 0.000 0.547 43 F N -1.350 118.548 119.950 -0.087 0.000 2.855 43 F HA 0.186 4.674 4.527 -0.066 0.000 0.317 43 F C 1.515 177.111 175.800 -0.341 0.000 1.169 43 F CA -0.555 57.181 58.000 -0.440 0.000 1.299 43 F CB -0.236 38.502 39.000 -0.436 0.000 0.962 43 F HN -0.098 nan 8.300 nan 0.000 0.506 44 S N -1.358 114.326 115.700 -0.027 0.000 2.561 44 S HA -0.160 4.273 4.470 -0.063 0.000 0.225 44 S C 1.791 176.396 174.600 0.007 0.000 0.977 44 S CA 0.780 58.976 58.200 -0.007 0.000 0.926 44 S CB -0.837 62.351 63.200 -0.021 0.000 0.769 44 S HN 0.572 nan 8.310 nan 0.000 0.533 45 H N -0.883 118.078 119.070 -0.181 0.000 2.529 45 H HA 0.118 4.636 4.556 -0.064 0.000 0.277 45 H C -0.191 175.148 175.328 0.019 0.000 0.999 45 H CA -0.148 55.829 56.048 -0.117 0.000 1.256 45 H CB -0.549 29.108 29.762 -0.174 0.000 1.402 45 H HN 0.437 nan 8.280 nan 0.000 0.566 46 W N 2.302 123.350 121.300 -0.419 0.000 2.438 46 W HA 0.315 4.937 4.660 -0.063 0.000 0.324 46 W C -1.695 174.693 176.519 -0.218 0.000 1.119 46 W CA -2.844 54.233 57.345 -0.448 0.000 1.221 46 W CB 0.958 30.051 29.460 -0.612 0.000 1.253 46 W HN 0.040 nan 8.180 nan 0.000 0.555 47 P HA -0.046 nan 4.420 nan 0.000 0.235 47 P C 0.241 177.578 177.300 0.062 0.000 1.177 47 P CA 1.171 64.303 63.100 0.054 0.000 0.785 47 P CB 0.359 32.086 31.700 0.044 0.000 0.885 48 D N 0.273 120.711 120.400 0.063 0.000 2.863 48 D HA 0.085 4.688 4.640 -0.063 0.000 0.323 48 D C -0.334 176.019 176.300 0.089 0.000 1.286 48 D CA -0.732 53.307 54.000 0.066 0.000 0.921 48 D CB 0.027 40.865 40.800 0.065 0.000 1.024 48 D HN -0.139 nan 8.370 nan 0.000 0.505 49 V N 1.515 121.505 119.914 0.126 0.000 2.229 49 V HA 0.277 4.360 4.120 -0.063 0.000 0.245 49 V C 0.455 176.597 176.094 0.080 0.000 1.243 49 V CA 0.107 62.494 62.300 0.144 0.000 1.176 49 V CB -0.712 31.214 31.823 0.172 0.000 1.323 49 V HN 0.588 nan 8.190 nan 0.000 0.499 50 T N 2.186 116.772 114.554 0.053 0.000 2.956 50 T HA 0.503 4.816 4.350 -0.063 0.000 0.312 50 T C -3.237 171.473 174.700 0.017 0.000 1.151 50 T CA -2.326 59.793 62.100 0.033 0.000 1.024 50 T CB 2.184 71.068 68.868 0.027 0.000 1.140 50 T HN 0.153 nan 8.240 nan 0.000 0.473 51 P HA 0.225 nan 4.420 nan 0.000 0.255 51 P C 1.169 178.467 177.300 -0.003 0.000 1.161 51 P CA 1.558 64.664 63.100 0.009 0.000 0.768 51 P CB -0.334 31.372 31.700 0.011 0.000 0.746 52 G N 2.246 111.041 108.800 -0.010 0.000 2.147 52 G HA2 -0.232 3.691 3.960 -0.063 0.000 0.244 52 G HA3 -0.232 3.691 3.960 -0.063 0.000 0.244 52 G C 0.353 175.230 174.900 -0.038 0.000 1.005 52 G CA 0.188 45.274 45.100 -0.023 0.000 0.713 52 G HN 0.763 nan 8.290 nan 0.000 0.515 53 S N -0.277 115.398 115.700 -0.041 0.000 2.600 53 S HA 0.593 5.026 4.470 -0.063 0.000 0.265 53 S C -0.436 174.094 174.600 -0.116 0.000 1.325 53 S CA -0.473 57.691 58.200 -0.059 0.000 1.002 53 S CB 1.859 65.040 63.200 -0.032 0.000 0.921 53 S HN 0.021 nan 8.310 nan 0.000 0.554 54 P HA -0.111 nan 4.420 nan 0.000 0.219 54 P C 0.807 177.880 177.300 -0.379 0.000 1.146 54 P CA 1.564 64.519 63.100 -0.243 0.000 0.808 54 P CB -0.206 31.339 31.700 -0.259 0.000 0.779 55 H N -1.167 117.656 119.070 -0.412 0.000 2.363 55 H HA -0.006 4.512 4.556 -0.063 0.000 0.301 55 H C 1.984 176.935 175.328 -0.628 0.000 1.074 55 H CA 0.864 56.424 56.048 -0.814 0.000 1.354 55 H CB -0.311 28.584 29.762 -1.444 0.000 1.397 55 H HN -0.018 nan 8.280 nan 0.000 0.516 56 I N 0.906 121.337 120.570 -0.230 0.000 2.252 56 I HA -0.195 3.937 4.170 -0.063 0.000 0.245 56 I C 2.098 178.204 176.117 -0.018 0.000 1.102 56 I CA 1.248 62.510 61.300 -0.063 0.000 1.385 56 I CB -0.787 37.198 38.000 -0.024 0.000 1.064 56 I HN 0.227 nan 8.210 nan 0.000 0.414 57 K N 0.896 121.257 120.400 -0.065 0.000 2.009 57 K HA -0.171 4.112 4.320 -0.063 0.000 0.210 57 K C 2.234 178.823 176.600 -0.019 0.000 1.049 57 K CA 1.840 58.102 56.287 -0.041 0.000 0.929 57 K CB -0.151 32.311 32.500 -0.064 0.000 0.714 57 K HN 0.293 nan 8.250 nan 0.000 0.440 58 A N 0.525 123.313 122.820 -0.053 0.000 1.877 58 A HA -0.224 4.058 4.320 -0.063 0.000 0.216 58 A C 1.945 179.591 177.584 0.102 0.000 1.186 58 A CA 1.902 53.932 52.037 -0.012 0.000 0.620 58 A CB -0.796 18.153 19.000 -0.085 0.000 0.822 58 A HN 0.403 nan 8.150 nan 0.000 0.443 59 H N -0.227 118.868 119.070 0.041 0.000 2.389 59 H HA -0.005 4.513 4.556 -0.062 0.000 0.299 59 H C 2.162 177.580 175.328 0.151 0.000 1.081 59 H CA 1.581 57.741 56.048 0.187 0.000 1.345 59 H CB -0.637 29.351 29.762 0.376 0.000 1.393 59 H HN 0.337 nan 8.280 nan 0.000 0.520 60 G N 0.755 109.595 108.800 0.067 0.000 2.442 60 G HA2 -0.327 3.595 3.960 -0.063 0.000 0.219 60 G HA3 -0.327 3.595 3.960 -0.063 0.000 0.219 60 G C 1.617 176.515 174.900 -0.003 0.000 1.141 60 G CA 1.096 46.196 45.100 -0.000 0.000 0.763 60 G HN 0.624 nan 8.290 nan 0.000 0.554 61 K N 0.355 120.768 120.400 0.023 0.000 2.296 61 K HA 0.152 4.435 4.320 -0.063 0.000 0.200 61 K C 2.142 178.766 176.600 0.039 0.000 1.048 61 K CA 0.880 57.189 56.287 0.036 0.000 0.966 61 K CB -0.117 32.405 32.500 0.036 0.000 0.754 61 K HN 0.178 nan 8.250 nan 0.000 0.466 62 K N 0.985 121.405 120.400 0.034 0.000 2.062 62 K HA -0.030 4.252 4.320 -0.063 0.000 0.205 62 K C 2.070 178.671 176.600 0.002 0.000 1.051 62 K CA 1.169 57.485 56.287 0.049 0.000 0.941 62 K CB -0.040 32.536 32.500 0.127 0.000 0.719 62 K HN -0.059 nan 8.250 nan 0.000 0.440 63 V N 1.475 121.334 119.914 -0.092 0.000 2.295 63 V HA -0.252 3.830 4.120 -0.063 0.000 0.246 63 V C 2.246 178.330 176.094 -0.017 0.000 1.049 63 V CA 1.494 63.745 62.300 -0.082 0.000 1.024 63 V CB -0.293 31.433 31.823 -0.160 0.000 0.648 63 V HN 0.379 nan 8.190 nan 0.000 0.447 64 M N 0.193 119.808 119.600 0.024 0.000 2.374 64 M HA -0.037 4.406 4.480 -0.063 0.000 0.264 64 M C 2.192 178.560 176.300 0.114 0.000 1.067 64 M CA 1.598 56.959 55.300 0.101 0.000 1.103 64 M CB -1.546 31.144 32.600 0.149 0.000 1.402 64 M HN 0.462 nan 8.290 nan 0.000 0.444 65 G N -0.142 108.703 108.800 0.075 0.000 2.403 65 G HA2 -0.065 3.857 3.960 -0.063 0.000 0.216 65 G HA3 -0.065 3.857 3.960 -0.063 0.000 0.216 65 G C 1.550 176.464 174.900 0.023 0.000 1.154 65 G CA 0.833 45.975 45.100 0.070 0.000 0.784 65 G HN 0.541 nan 8.290 nan 0.000 0.538 66 G N 0.764 109.562 108.800 -0.002 0.000 2.448 66 G HA2 -0.057 3.865 3.960 -0.063 0.000 0.218 66 G HA3 -0.057 3.865 3.960 -0.063 0.000 0.218 66 G C 1.592 176.432 174.900 -0.100 0.000 1.135 66 G CA 0.439 45.512 45.100 -0.045 0.000 0.784 66 G HN 0.356 nan 8.290 nan 0.000 0.543 67 I N 1.337 121.844 120.570 -0.104 0.000 2.500 67 I HA -0.027 4.105 4.170 -0.063 0.000 0.252 67 I C 3.122 179.019 176.117 -0.366 0.000 1.142 67 I CA 1.065 62.250 61.300 -0.191 0.000 1.451 67 I CB -0.778 37.136 38.000 -0.144 0.000 1.093 67 I HN 0.243 nan 8.210 nan 0.000 0.430 68 A N 1.231 123.896 122.820 -0.258 0.000 1.898 68 A HA -0.202 4.080 4.320 -0.063 0.000 0.216 68 A C 2.296 179.766 177.584 -0.189 0.000 1.181 68 A CA 1.242 53.125 52.037 -0.257 0.000 0.620 68 A CB -0.818 18.276 19.000 0.157 0.000 0.819 68 A HN 0.349 nan 8.150 nan 0.000 0.442 69 L N 0.078 121.242 121.223 -0.098 0.000 1.989 69 L HA -0.141 4.161 4.340 -0.063 0.000 0.211 69 L C 2.660 179.481 176.870 -0.081 0.000 1.071 69 L CA 2.524 57.323 54.840 -0.067 0.000 0.749 69 L CB -0.911 41.121 42.059 -0.044 0.000 0.890 69 L HN 0.344 nan 8.230 nan 0.000 0.431 70 A N -1.176 121.591 122.820 -0.090 0.000 1.940 70 A HA -0.171 4.111 4.320 -0.063 0.000 0.219 70 A C 2.274 179.907 177.584 0.082 0.000 1.176 70 A CA 2.069 54.092 52.037 -0.022 0.000 0.631 70 A CB -1.185 17.753 19.000 -0.102 0.000 0.814 70 A HN 0.367 nan 8.150 nan 0.000 0.446 71 V N 0.690 120.565 119.914 -0.066 0.000 2.407 71 V HA -0.220 3.862 4.120 -0.063 0.000 0.248 71 V C 2.946 178.946 176.094 -0.157 0.000 1.055 71 V CA 2.333 64.474 62.300 -0.264 0.000 1.049 71 V CB -0.733 30.671 31.823 -0.698 0.000 0.662 71 V HN 0.834 nan 8.190 nan 0.000 0.455 72 S N -0.678 114.949 115.700 -0.121 0.000 2.461 72 S HA -0.049 4.383 4.470 -0.063 0.000 0.228 72 S C 1.509 176.089 174.600 -0.033 0.000 1.005 72 S CA 0.489 58.653 58.200 -0.060 0.000 0.942 72 S CB -0.095 63.083 63.200 -0.037 0.000 0.776 72 S HN 0.451 nan 8.310 nan 0.000 0.514 73 K N 1.113 121.499 120.400 -0.024 0.000 2.437 73 K HA 0.409 4.692 4.320 -0.063 0.000 0.205 73 K C 1.118 177.723 176.600 0.010 0.000 1.026 73 K CA -0.265 56.017 56.287 -0.010 0.000 1.153 73 K CB -0.632 31.859 32.500 -0.016 0.000 0.863 73 K HN 0.447 nan 8.250 nan 0.000 0.502 74 I N 1.378 121.960 120.570 0.021 0.000 2.479 74 I HA -0.308 3.824 4.170 -0.063 0.000 0.258 74 I C 0.645 176.783 176.117 0.035 0.000 1.165 74 I CA 1.509 62.845 61.300 0.059 0.000 1.422 74 I CB 0.294 38.290 38.000 -0.007 0.000 1.087 74 I HN 0.162 nan 8.210 nan 0.000 0.441 75 D N -0.084 120.323 120.400 0.011 0.000 2.333 75 D HA -0.048 4.555 4.640 -0.063 0.000 0.208 75 D C 0.202 176.506 176.300 0.006 0.000 0.984 75 D CA 0.681 54.686 54.000 0.007 0.000 0.873 75 D CB 0.179 40.979 40.800 -0.000 0.000 0.935 75 D HN 0.318 nan 8.370 nan 0.000 0.521 76 D N 0.138 120.540 120.400 0.004 0.000 2.668 76 D HA 0.121 4.723 4.640 -0.063 0.000 0.247 76 D C 1.066 177.358 176.300 -0.013 0.000 1.268 76 D CA -0.222 53.776 54.000 -0.004 0.000 0.842 76 D CB 0.226 41.023 40.800 -0.005 0.000 1.399 76 D HN -0.126 nan 8.370 nan 0.000 0.530 77 L N 1.415 122.627 121.223 -0.018 0.000 2.083 77 L HA -0.095 4.208 4.340 -0.063 0.000 0.209 77 L C 2.423 179.259 176.870 -0.056 0.000 1.083 77 L CA 1.002 55.813 54.840 -0.047 0.000 0.752 77 L CB -0.150 41.866 42.059 -0.072 0.000 0.899 77 L HN 0.244 nan 8.230 nan 0.000 0.433 78 K N -0.098 120.277 120.400 -0.042 0.000 2.001 78 K HA -0.214 4.069 4.320 -0.063 0.000 0.214 78 K C 2.000 178.584 176.600 -0.027 0.000 1.050 78 K CA 2.388 58.655 56.287 -0.035 0.000 0.934 78 K CB -0.192 32.296 32.500 -0.021 0.000 0.718 78 K HN 0.203 nan 8.250 nan 0.000 0.443 79 T N -0.432 114.111 114.554 -0.019 0.000 2.777 79 T HA -0.057 4.255 4.350 -0.063 0.000 0.266 79 T C 1.834 176.524 174.700 -0.018 0.000 1.040 79 T CA 1.171 63.263 62.100 -0.013 0.000 1.141 79 T CB -0.727 68.137 68.868 -0.007 0.000 0.868 79 T HN 0.527 nan 8.240 nan 0.000 0.444 80 G N 1.847 110.633 108.800 -0.023 0.000 2.469 80 G HA2 -0.148 3.775 3.960 -0.063 0.000 0.219 80 G HA3 -0.148 3.775 3.960 -0.063 0.000 0.219 80 G C 1.113 175.991 174.900 -0.035 0.000 1.150 80 G CA 0.611 45.695 45.100 -0.027 0.000 0.763 80 G HN 0.517 nan 8.290 nan 0.000 0.561 81 L N 0.532 121.724 121.223 -0.052 0.000 2.728 81 L HA 0.353 4.655 4.340 -0.063 0.000 0.235 81 L C 2.252 179.093 176.870 -0.048 0.000 1.197 81 L CA -0.346 54.455 54.840 -0.064 0.000 0.992 81 L CB -0.054 41.938 42.059 -0.112 0.000 1.263 81 L HN 0.244 nan 8.230 nan 0.000 0.484 82 M N 0.674 120.256 119.600 -0.031 0.000 2.073 82 M HA -0.239 4.204 4.480 -0.063 0.000 0.258 82 M C 1.956 178.242 176.300 -0.024 0.000 1.070 82 M CA 2.064 57.350 55.300 -0.023 0.000 1.103 82 M CB 0.014 32.609 32.600 -0.007 0.000 1.321 82 M HN 0.327 nan 8.290 nan 0.000 0.405 83 E N 0.190 120.383 120.200 -0.011 0.000 2.160 83 E HA -0.237 4.076 4.350 -0.063 0.000 0.195 83 E C 1.954 178.552 176.600 -0.003 0.000 0.991 83 E CA 1.161 57.559 56.400 -0.004 0.000 0.810 83 E CB -0.357 29.348 29.700 0.007 0.000 0.742 83 E HN 0.413 nan 8.360 nan 0.000 0.466 84 L N 0.897 122.125 121.223 0.008 0.000 2.109 84 L HA -0.087 4.216 4.340 -0.063 0.000 0.207 84 L C 2.452 179.396 176.870 0.124 0.000 1.086 84 L CA 1.428 56.312 54.840 0.074 0.000 0.760 84 L CB -0.813 41.265 42.059 0.032 0.000 0.910 84 L HN -0.022 nan 8.230 nan 0.000 0.437 85 S N -0.813 114.888 115.700 0.001 0.000 2.356 85 S HA -0.195 4.237 4.470 -0.063 0.000 0.223 85 S C 1.858 176.331 174.600 -0.212 0.000 1.032 85 S CA 1.450 59.630 58.200 -0.034 0.000 1.005 85 S CB -0.083 63.095 63.200 -0.037 0.000 0.867 85 S HN 0.536 nan 8.310 nan 0.000 0.449 86 E N 0.426 120.457 120.200 -0.282 0.000 2.077 86 E HA -0.193 4.120 4.350 -0.063 0.000 0.193 86 E C 2.391 178.707 176.600 -0.473 0.000 0.989 86 E CA 0.974 57.014 56.400 -0.599 0.000 0.800 86 E CB -0.259 29.318 29.700 -0.204 0.000 0.746 86 E HN 0.563 nan 8.360 nan 0.000 0.452 87 Q N 0.127 119.812 119.800 -0.191 0.000 2.061 87 Q HA -0.213 4.090 4.340 -0.063 0.000 0.204 87 Q C 1.919 177.773 176.000 -0.243 0.000 0.984 87 Q CA 1.678 57.383 55.803 -0.163 0.000 0.846 87 Q CB -0.075 28.584 28.738 -0.132 0.000 0.902 87 Q HN 0.453 nan 8.270 nan 0.000 0.421 88 H N -0.728 118.235 119.070 -0.179 0.000 2.363 88 H HA -0.014 4.513 4.556 -0.049 0.000 0.301 88 H C 1.854 176.926 175.328 -0.426 0.000 1.074 88 H CA 1.445 57.414 56.048 -0.132 0.000 1.354 88 H CB -0.096 29.745 29.762 0.133 0.000 1.397 88 H HN 0.365 nan 8.280 nan 0.000 0.516 89 A N 0.328 122.717 122.820 -0.718 0.000 1.855 89 A HA -0.152 4.130 4.320 -0.063 0.000 0.215 89 A C 1.562 178.875 177.584 -0.451 0.000 1.191 89 A CA 1.553 52.899 52.037 -1.152 0.000 0.613 89 A CB -0.565 17.696 19.000 -1.233 0.000 0.829 89 A HN 0.373 nan 8.150 nan 0.000 0.442 90 Y N -0.728 119.425 120.300 -0.245 0.000 2.301 90 Y HA 0.160 4.676 4.550 -0.056 0.000 0.295 90 Y C 2.285 178.110 175.900 -0.124 0.000 1.126 90 Y CA 0.773 58.783 58.100 -0.149 0.000 1.154 90 Y CB -0.616 37.779 38.460 -0.108 0.000 1.075 90 Y HN 0.224 nan 8.280 nan 0.000 0.534 91 K N 0.564 120.976 120.400 0.020 0.000 2.044 91 K HA 0.019 4.301 4.320 -0.063 0.000 0.204 91 K C 1.788 178.334 176.600 -0.089 0.000 1.045 91 K CA 0.959 57.222 56.287 -0.040 0.000 0.951 91 K CB -0.283 32.185 32.500 -0.053 0.000 0.738 91 K HN 0.256 nan 8.250 nan 0.000 0.443 92 L N 0.253 121.396 121.223 -0.134 0.000 2.162 92 L HA 0.081 4.383 4.340 -0.063 0.000 0.205 92 L C 0.559 177.414 176.870 -0.025 0.000 1.086 92 L CA 0.214 54.984 54.840 -0.117 0.000 0.778 92 L CB -0.114 41.829 42.059 -0.194 0.000 0.928 92 L HN 0.170 nan 8.230 nan 0.000 0.446 93 R N -0.210 120.271 120.500 -0.033 0.000 3.418 93 R HA -0.110 4.192 4.340 -0.063 0.000 0.274 93 R C -0.688 175.713 176.300 0.169 0.000 1.108 93 R CA 0.159 56.284 56.100 0.042 0.000 0.741 93 R CB -2.693 27.639 30.300 0.054 0.000 1.223 93 R HN 0.157 nan 8.270 nan 0.000 0.434 94 V N 1.744 121.735 119.914 0.127 0.000 2.439 94 V HA 0.013 4.095 4.120 -0.063 0.000 0.271 94 V C 1.179 177.234 176.094 -0.065 0.000 1.040 94 V CA -0.331 61.895 62.300 -0.122 0.000 1.002 94 V CB 1.179 32.858 31.823 -0.239 0.000 1.000 94 V HN 0.117 nan 8.190 nan 0.000 0.477 95 D N 8.820 129.179 120.400 -0.069 0.000 2.472 95 D HA 0.024 4.626 4.640 -0.063 0.000 0.248 95 D C -1.045 174.930 176.300 -0.542 0.000 1.174 95 D CA -1.570 52.330 54.000 -0.167 0.000 0.883 95 D CB 1.658 42.439 40.800 -0.033 0.000 1.149 95 D HN 0.303 nan 8.370 nan 0.000 0.488 96 P HA -0.121 nan 4.420 nan 0.000 0.228 96 P C 0.965 177.881 177.300 -0.640 0.000 1.151 96 P CA 0.666 63.153 63.100 -1.022 0.000 0.770 96 P CB 0.112 31.459 31.700 -0.588 0.000 0.786 97 A N 0.922 123.512 122.820 -0.384 0.000 1.978 97 A HA -0.232 4.050 4.320 -0.063 0.000 0.220 97 A C 2.055 179.502 177.584 -0.229 0.000 1.170 97 A CA 1.958 53.861 52.037 -0.223 0.000 0.636 97 A CB -1.785 17.129 19.000 -0.142 0.000 0.810 97 A HN 0.240 nan 8.150 nan 0.000 0.448 98 N N -0.988 117.511 118.700 -0.336 0.000 2.364 98 N HA -0.104 4.599 4.740 -0.063 0.000 0.183 98 N C 1.085 176.513 175.510 -0.137 0.000 1.022 98 N CA 1.313 54.213 53.050 -0.251 0.000 0.883 98 N CB -0.278 38.041 38.487 -0.279 0.000 0.965 98 N HN 0.469 nan 8.380 nan 0.000 0.438 99 F N 1.449 121.328 119.950 -0.118 0.000 2.186 99 F HA -0.035 4.445 4.527 -0.079 0.000 0.299 99 F C 1.943 177.685 175.800 -0.097 0.000 1.090 99 F CA 0.794 58.722 58.000 -0.120 0.000 1.307 99 F CB -0.505 38.402 39.000 -0.155 0.000 1.019 99 F HN -0.000 nan 8.300 nan 0.000 0.489 100 K N 0.250 120.694 120.400 0.073 0.000 2.097 100 K HA -0.110 4.172 4.320 -0.063 0.000 0.205 100 K C 2.139 178.731 176.600 -0.013 0.000 1.050 100 K CA 1.437 57.738 56.287 0.023 0.000 0.938 100 K CB -0.467 32.023 32.500 -0.016 0.000 0.718 100 K HN 0.251 nan 8.250 nan 0.000 0.442 101 I N 1.213 121.723 120.570 -0.099 0.000 2.127 101 I HA -0.293 3.840 4.170 -0.063 0.000 0.241 101 I C 2.431 178.469 176.117 -0.132 0.000 1.075 101 I CA 0.938 62.078 61.300 -0.265 0.000 1.334 101 I CB -0.231 37.526 38.000 -0.404 0.000 1.040 101 I HN 0.099 nan 8.210 nan 0.000 0.405 102 L N 1.021 122.232 121.223 -0.020 0.000 2.093 102 L HA -0.169 4.133 4.340 -0.063 0.000 0.208 102 L C 2.118 179.018 176.870 0.051 0.000 1.085 102 L CA 1.817 56.684 54.840 0.045 0.000 0.755 102 L CB -0.993 41.123 42.059 0.095 0.000 0.904 102 L HN 0.190 nan 8.230 nan 0.000 0.435 103 N N -0.582 118.153 118.700 0.057 0.000 2.094 103 N HA -0.285 4.417 4.740 -0.063 0.000 0.191 103 N C 1.926 177.491 175.510 0.090 0.000 1.023 103 N CA 1.747 54.834 53.050 0.062 0.000 0.857 103 N CB -0.510 38.015 38.487 0.064 0.000 1.013 103 N HN 0.629 nan 8.380 nan 0.000 0.426 104 H N 0.219 119.306 119.070 0.029 0.000 2.353 104 H HA 0.017 4.532 4.556 -0.068 0.000 0.300 104 H C 1.974 177.344 175.328 0.070 0.000 1.090 104 H CA 1.828 57.913 56.048 0.061 0.000 1.327 104 H CB -0.432 29.363 29.762 0.056 0.000 1.383 104 H HN 0.182 nan 8.280 nan 0.000 0.508 105 C N 0.119 119.368 119.300 -0.085 0.000 2.440 105 C HA -0.032 4.390 4.460 -0.063 0.000 0.278 105 C C 2.919 177.857 174.990 -0.087 0.000 1.295 105 C CA 0.844 59.816 59.018 -0.077 0.000 1.738 105 C CB -0.977 26.807 27.740 0.073 0.000 1.987 105 C HN 0.605 nan 8.230 nan 0.000 0.492 106 I N 0.839 121.383 120.570 -0.043 0.000 2.286 106 I HA -0.200 3.933 4.170 -0.063 0.000 0.248 106 I C 2.364 178.410 176.117 -0.119 0.000 1.115 106 I CA 1.515 62.793 61.300 -0.036 0.000 1.392 106 I CB -0.414 37.597 38.000 0.020 0.000 1.065 106 I HN 0.348 nan 8.210 nan 0.000 0.418 107 L N -0.221 120.915 121.223 -0.145 0.000 2.056 107 L HA -0.167 4.135 4.340 -0.063 0.000 0.207 107 L C 2.605 179.241 176.870 -0.390 0.000 1.078 107 L CA 0.874 55.544 54.840 -0.283 0.000 0.749 107 L CB -0.659 41.341 42.059 -0.098 0.000 0.901 107 L HN 0.069 nan 8.230 nan 0.000 0.433 108 V N -0.477 119.264 119.914 -0.288 0.000 2.295 108 V HA -0.248 3.835 4.120 -0.063 0.000 0.246 108 V C 2.455 178.440 176.094 -0.183 0.000 1.049 108 V CA 1.563 63.727 62.300 -0.226 0.000 1.024 108 V CB -0.193 31.491 31.823 -0.233 0.000 0.648 108 V HN 0.185 nan 8.190 nan 0.000 0.447 109 V N -0.217 119.605 119.914 -0.153 0.000 2.261 109 V HA -0.266 3.816 4.120 -0.063 0.000 0.246 109 V C 2.188 178.216 176.094 -0.110 0.000 1.047 109 V CA 2.282 64.522 62.300 -0.100 0.000 1.015 109 V CB -0.498 31.295 31.823 -0.049 0.000 0.642 109 V HN 0.435 nan 8.190 nan 0.000 0.446 110 I N -0.037 120.429 120.570 -0.174 0.000 2.264 110 I HA -0.259 3.873 4.170 -0.063 0.000 0.248 110 I C 2.704 178.699 176.117 -0.204 0.000 1.111 110 I CA 1.806 63.021 61.300 -0.143 0.000 1.382 110 I CB -0.358 37.422 38.000 -0.367 0.000 1.060 110 I HN 0.335 nan 8.210 nan 0.000 0.418 111 S N 0.175 115.626 115.700 -0.414 0.000 2.368 111 S HA -0.192 4.240 4.470 -0.063 0.000 0.224 111 S C 2.220 176.771 174.600 -0.082 0.000 1.029 111 S CA 2.174 60.224 58.200 -0.250 0.000 0.988 111 S CB -0.420 62.645 63.200 -0.225 0.000 0.838 111 S HN 0.640 nan 8.310 nan 0.000 0.462 112 T N -0.080 114.412 114.554 -0.105 0.000 2.777 112 T HA 0.004 4.316 4.350 -0.063 0.000 0.266 112 T C 1.896 176.513 174.700 -0.137 0.000 1.040 112 T CA 1.312 63.359 62.100 -0.089 0.000 1.141 112 T CB -0.431 68.388 68.868 -0.082 0.000 0.868 112 T HN 0.396 nan 8.240 nan 0.000 0.444 113 M N -0.142 119.344 119.600 -0.191 0.000 2.236 113 M HA 0.252 4.694 4.480 -0.063 0.000 0.266 113 M C 0.064 175.945 176.300 -0.698 0.000 1.070 113 M CA 1.159 56.176 55.300 -0.472 0.000 1.137 113 M CB 0.135 32.404 32.600 -0.551 0.000 1.378 113 M HN 0.223 nan 8.290 nan 0.000 0.426 114 F N -0.598 119.319 119.950 -0.054 0.000 2.593 114 F HA 0.292 4.782 4.527 -0.061 0.000 0.336 114 F C -1.787 174.040 175.800 0.046 0.000 1.491 114 F CA -1.806 56.186 58.000 -0.013 0.000 1.114 114 F CB 0.023 39.013 39.000 -0.017 0.000 1.468 114 F HN -0.113 nan 8.300 nan 0.000 0.579 115 P HA -0.208 nan 4.420 nan 0.000 0.215 115 P C 1.213 178.608 177.300 0.158 0.000 1.153 115 P CA 1.671 64.859 63.100 0.146 0.000 0.853 115 P CB 0.449 32.191 31.700 0.070 0.000 0.788 116 K N -0.226 120.253 120.400 0.131 0.000 2.062 116 K HA -0.118 4.164 4.320 -0.063 0.000 0.205 116 K C 2.170 178.844 176.600 0.123 0.000 1.051 116 K CA 1.368 57.719 56.287 0.105 0.000 0.941 116 K CB -0.184 32.363 32.500 0.078 0.000 0.719 116 K HN 0.088 nan 8.250 nan 0.000 0.440 117 E N 0.185 120.487 120.200 0.169 0.000 2.107 117 E HA -0.114 4.198 4.350 -0.063 0.000 0.191 117 E C 0.453 177.170 176.600 0.194 0.000 0.982 117 E CA 0.576 57.067 56.400 0.152 0.000 0.809 117 E CB -0.080 29.695 29.700 0.126 0.000 0.756 117 E HN 0.104 nan 8.360 nan 0.000 0.459 118 F N 2.906 122.896 119.950 0.068 0.000 2.651 118 F HA 0.071 4.556 4.527 -0.071 0.000 0.369 118 F C 0.454 176.291 175.800 0.061 0.000 1.187 118 F CA -0.481 57.548 58.000 0.049 0.000 1.335 118 F CB -1.000 38.023 39.000 0.039 0.000 1.707 118 F HN -0.167 nan 8.300 nan 0.000 0.637 119 T N 0.286 114.779 114.554 -0.103 0.000 2.701 119 T HA 0.146 4.459 4.350 -0.063 0.000 0.303 119 T C -1.459 173.103 174.700 -0.230 0.000 1.030 119 T CA -1.259 60.772 62.100 -0.115 0.000 1.010 119 T CB 0.859 69.696 68.868 -0.053 0.000 1.007 119 T HN 0.120 nan 8.240 nan 0.000 0.532 120 P HA -0.042 nan 4.420 nan 0.000 0.218 120 P C 1.152 178.381 177.300 -0.117 0.000 1.148 120 P CA 1.016 64.052 63.100 -0.106 0.000 0.822 120 P CB 0.023 31.686 31.700 -0.062 0.000 0.784 121 E N -0.467 119.676 120.200 -0.095 0.000 2.112 121 E HA -0.029 4.283 4.350 -0.063 0.000 0.190 121 E C 2.106 178.665 176.600 -0.069 0.000 0.979 121 E CA 1.217 57.576 56.400 -0.068 0.000 0.814 121 E CB -1.141 28.532 29.700 -0.045 0.000 0.762 121 E HN 0.135 nan 8.360 nan 0.000 0.460 122 A N 0.251 123.008 122.820 -0.106 0.000 1.968 122 A HA -0.184 4.098 4.320 -0.063 0.000 0.217 122 A C 1.992 179.519 177.584 -0.096 0.000 1.169 122 A CA 1.615 53.602 52.037 -0.083 0.000 0.638 122 A CB -0.724 18.235 19.000 -0.068 0.000 0.812 122 A HN 0.432 nan 8.150 nan 0.000 0.446 123 H N 0.007 118.808 119.070 -0.448 0.000 2.293 123 H HA -0.131 4.384 4.556 -0.069 0.000 0.300 123 H C 2.025 177.295 175.328 -0.095 0.000 1.082 123 H CA 1.807 57.584 56.048 -0.452 0.000 1.308 123 H CB 0.090 29.450 29.762 -0.669 0.000 1.375 123 H HN 0.252 nan 8.280 nan 0.000 0.495 124 V N 0.077 119.986 119.914 -0.009 0.000 2.231 124 V HA -0.293 3.789 4.120 -0.063 0.000 0.248 124 V C 2.486 178.615 176.094 0.058 0.000 1.054 124 V CA 2.087 64.380 62.300 -0.013 0.000 1.015 124 V CB -1.105 30.690 31.823 -0.046 0.000 0.638 124 V HN 0.385 nan 8.190 nan 0.000 0.444 125 S N 0.582 116.313 115.700 0.051 0.000 2.368 125 S HA -0.150 4.282 4.470 -0.063 0.000 0.225 125 S C 1.890 176.572 174.600 0.137 0.000 1.030 125 S CA 1.911 60.153 58.200 0.069 0.000 0.999 125 S CB -0.537 62.679 63.200 0.027 0.000 0.844 125 S HN 0.483 nan 8.310 nan 0.000 0.459 126 L N 1.749 123.080 121.223 0.179 0.000 2.141 126 L HA -0.081 4.222 4.340 -0.063 0.000 0.209 126 L C 1.857 178.914 176.870 0.311 0.000 1.094 126 L CA 1.640 56.646 54.840 0.277 0.000 0.763 126 L CB -0.446 41.809 42.059 0.327 0.000 0.908 126 L HN 0.141 nan 8.230 nan 0.000 0.437 127 D N -0.687 119.879 120.400 0.278 0.000 2.097 127 D HA -0.185 4.417 4.640 -0.063 0.000 0.197 127 D C 2.115 178.506 176.300 0.152 0.000 0.984 127 D CA 1.343 55.482 54.000 0.232 0.000 0.826 127 D CB 0.106 41.052 40.800 0.242 0.000 0.973 127 D HN 0.248 nan 8.370 nan 0.000 0.460 128 K N -0.584 119.897 120.400 0.135 0.000 2.032 128 K HA -0.164 4.119 4.320 -0.063 0.000 0.209 128 K C 2.173 178.849 176.600 0.126 0.000 1.048 128 K CA 1.260 57.607 56.287 0.100 0.000 0.927 128 K CB -0.477 32.073 32.500 0.083 0.000 0.712 128 K HN 0.218 nan 8.250 nan 0.000 0.441 129 F N 1.955 121.911 119.950 0.009 0.000 2.095 129 F HA -0.177 4.336 4.527 -0.022 0.000 0.298 129 F C 1.806 177.587 175.800 -0.032 0.000 1.104 129 F CA 1.333 59.321 58.000 -0.019 0.000 1.232 129 F CB -0.248 38.737 39.000 -0.025 0.000 0.987 129 F HN -0.099 nan 8.300 nan 0.000 0.475 130 L N -0.473 120.702 121.223 -0.080 0.000 2.083 130 L HA -0.212 4.090 4.340 -0.063 0.000 0.209 130 L C 2.564 179.308 176.870 -0.210 0.000 1.083 130 L CA 1.313 56.005 54.840 -0.247 0.000 0.752 130 L CB -0.872 41.167 42.059 -0.034 0.000 0.899 130 L HN 0.138 nan 8.230 nan 0.000 0.433 131 S N 0.023 115.667 115.700 -0.093 0.000 2.368 131 S HA -0.143 4.289 4.470 -0.063 0.000 0.225 131 S C 2.034 176.562 174.600 -0.119 0.000 1.030 131 S CA 1.238 59.397 58.200 -0.068 0.000 0.999 131 S CB -0.551 62.640 63.200 -0.016 0.000 0.844 131 S HN 0.626 nan 8.310 nan 0.000 0.459 132 G N 1.308 110.019 108.800 -0.148 0.000 2.446 132 G HA2 -0.182 3.741 3.960 -0.063 0.000 0.217 132 G HA3 -0.182 3.741 3.960 -0.063 0.000 0.217 132 G C 1.458 176.199 174.900 -0.265 0.000 1.168 132 G CA 1.149 46.149 45.100 -0.168 0.000 0.771 132 G HN 0.434 nan 8.290 nan 0.000 0.551 133 V N 1.522 121.175 119.914 -0.435 0.000 2.358 133 V HA -0.100 3.982 4.120 -0.063 0.000 0.246 133 V C 3.325 179.174 176.094 -0.409 0.000 1.047 133 V CA 1.960 63.971 62.300 -0.482 0.000 1.035 133 V CB -0.853 30.570 31.823 -0.666 0.000 0.658 133 V HN 0.486 nan 8.190 nan 0.000 0.452 134 A N -0.315 122.301 122.820 -0.340 0.000 1.902 134 A HA -0.204 4.079 4.320 -0.063 0.000 0.217 134 A C 2.164 179.644 177.584 -0.173 0.000 1.181 134 A CA 2.053 53.919 52.037 -0.286 0.000 0.623 134 A CB -0.564 18.401 19.000 -0.060 0.000 0.818 134 A HN 0.438 nan 8.150 nan 0.000 0.443 135 L N -0.587 120.556 121.223 -0.134 0.000 2.093 135 L HA -0.006 4.297 4.340 -0.063 0.000 0.208 135 L C 2.727 179.538 176.870 -0.099 0.000 1.085 135 L CA 1.822 56.609 54.840 -0.089 0.000 0.755 135 L CB -0.564 41.452 42.059 -0.071 0.000 0.904 135 L HN 0.355 nan 8.230 nan 0.000 0.435 136 A N -0.939 121.793 122.820 -0.146 0.000 1.930 136 A HA -0.118 4.164 4.320 -0.063 0.000 0.217 136 A C 2.218 179.724 177.584 -0.129 0.000 1.175 136 A CA 1.512 53.472 52.037 -0.127 0.000 0.627 136 A CB -0.707 18.205 19.000 -0.147 0.000 0.815 136 A HN 0.427 nan 8.150 nan 0.000 0.443 137 L N -0.873 120.212 121.223 -0.229 0.000 2.141 137 L HA -0.156 4.147 4.340 -0.063 0.000 0.209 137 L C 2.869 179.794 176.870 0.092 0.000 1.094 137 L CA 0.976 55.686 54.840 -0.217 0.000 0.763 137 L CB -0.444 41.194 42.059 -0.702 0.000 0.908 137 L HN 0.454 nan 8.230 nan 0.000 0.437 138 A N -0.632 122.219 122.820 0.052 0.000 2.167 138 A HA -0.160 4.122 4.320 -0.063 0.000 0.214 138 A C 2.016 179.697 177.584 0.163 0.000 1.151 138 A CA 0.921 52.975 52.037 0.028 0.000 0.735 138 A CB -0.232 18.698 19.000 -0.118 0.000 0.802 138 A HN 0.315 nan 8.150 nan 0.000 0.467 139 E N 1.003 121.264 120.200 0.101 0.000 2.086 139 E HA -0.197 4.115 4.350 -0.063 0.000 0.200 139 E C 1.692 178.358 176.600 0.110 0.000 1.012 139 E CA 1.495 57.939 56.400 0.073 0.000 0.812 139 E CB -0.108 29.606 29.700 0.024 0.000 0.743 139 E HN 0.449 nan 8.360 nan 0.000 0.453 140 R N -0.342 120.222 120.500 0.105 0.000 2.320 140 R HA 0.009 4.311 4.340 -0.063 0.000 0.211 140 R C 1.391 177.741 176.300 0.083 0.000 0.931 140 R CA 0.159 56.283 56.100 0.040 0.000 1.071 140 R CB -0.289 29.913 30.300 -0.163 0.000 1.025 140 R HN 0.346 nan 8.270 nan 0.000 0.495 141 Y N 1.376 121.675 120.300 -0.002 0.000 2.263 141 Y HA -0.103 4.417 4.550 -0.049 0.000 0.292 141 Y C 1.482 177.429 175.900 0.079 0.000 1.130 141 Y CA 1.009 59.131 58.100 0.036 0.000 1.179 141 Y CB 0.180 38.656 38.460 0.027 0.000 0.998 141 Y HN 0.087 nan 8.280 nan 0.000 0.532 142 R N 0.000 120.634 120.500 0.223 0.000 2.786 142 R HA 0.000 4.302 4.340 -0.063 0.000 0.208 142 R CA 0.000 56.186 56.100 0.143 0.000 0.921 142 R CB 0.000 30.372 30.300 0.120 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535